1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C20H28N4O2.C12H11ClN2O5S/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h12-14H,3-11H2,1-2H3,(H,21,22);1-5,15H,6H2,(H,16,17)(H2,14,18,19)

2.1.3 InChI Key

LLLIKHLUUMWXPN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₉ClN₆O₇S
Molecular Weight	687.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	686.2289465 g/mol
Monoisotopic Mass	686.2289465 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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